(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H35N3O5S — CID 10144347

IUPAC(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C31H35N3O5S/c1-40-27-9-5-8-25(18-27)33-31(39)34(26-16-14-23(15-17-26)22-6-3-2-4-7-22)20-21-10-12-24(13-11-21)29(36)32-19-28(35)30(37)38/h5,8-18,22,28,35H,2-4,6-7,19-20H2,1H3,(H,32,36)(H,33,39)(H,37,38)/t28-/m1/s1
InChIKeySYWXLIGCTNVJDM-MUUNZHRXSA-N
MW561.70 g/mol
LogP5.87
Rot. Bonds10

About (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10144347) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10144347
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Name(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C31H35N3O5S/c1-40-27-9-5-8-25(18-27)33-31(39)34(26-16-14-23(15-17-26)22-6-3-2-4-7-22)20-21-10-12-24(13-11-21)29(36)32-19-28(35)30(37)38/h5,8-18,22,28,35H,2-4,6-7,19-20H2,1H3,(H,32,36)(H,33,39)(H,37,38)/t28-/m1/s1
InChIKeySYWXLIGCTNVJDM-MUUNZHRXSA-N
XLogP5.87
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
CID 158814604
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062563
3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311157
(2R)-3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10258106
(2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062686

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10144347) is (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CSc1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is SYWXLIGCTNVJDM-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-40-27-9-5-8-25(18-27)33-31(39)34(26-16-14-23(15-17-26)22-6-3-2-4-7-22)20-21-10-12-24(13-11-21)29(36)32-19-28(35)30(37)38/h5,8-18,22,28,35H,2-4,6-7,19-20H2,1H3,(H,32,36)(H,33,39)(H,37,38)/t28-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 561.70 g/mol, XLogP of 5.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10144347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).